2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one

C20H25ClN2O — CID 59361496

IUPAC2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O/c1-20(2)19(24)22(23(20)17-5-3-16(21)4-6-17)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18H,7-11H2,1-2H3
InChIKeyJDZKJWBHHQOVHY-UHFFFAOYSA-N
MW344.89 g/mol
LogP4.51
Rot. Bonds2

About 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one

2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one (PubChem CID 59361496) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one
PubChem CID59361496
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O/c1-20(2)19(24)22(23(20)17-5-3-16(21)4-6-17)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18H,7-11H2,1-2H3
InChIKeyJDZKJWBHHQOVHY-UHFFFAOYSA-N
XLogP4.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one (CID 59361496) is 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one?
The InChIKey is JDZKJWBHHQOVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-20(2)19(24)22(23(20)17-5-3-16(21)4-6-17)18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18H,7-11H2,1-2H3.
What are the key properties of 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one?
2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one has a molecular weight of 344.89 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 59361496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).